15955869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 37 38 38 39 39 39 40 40 41 41 42 42 43 44 44 45 45 46 46 48 48 50 50 52 52 53 53 55 55 5 10 15 17 7 9 16 18 33 34 37 38 31 39 43 35 32 76 42 44 36 77 40 79 41 80 45 84 85 86 47 49 51 34 46 47 37 48 49 43 50 51 47 54 49 56 51 57 54 89 90 56 91 92 57 93 94 32 34 58 33 59 42 60 61 36 37 62 38 63 64 45 65 40 44 66 41 67 43 68 69 70 71 72 73 74 75 52 78 53 81 55 82 54 83 56 87 57 88 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 31 5 34 32 58 2 1 32 8 31 33 59 1 1 33 3 32 42 60 1 1 34 3 22 31 61 1 1 35 7 37 36 62 2 1 36 11 35 38 63 1 1 37 4 23 35 64 1 1 38 4 36 45 65 1 1 39 6 40 44 66 1 1 40 12 41 39 67 2 1 41 13 43 40 68 2 1 43 6 24 41 71 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 12.3887 7.2154 9.0765 4.0504 11.6456 14.7215 6.6276 10.9733 7.8032 13.1319 5.5398 16.2109 17.2987 2.4608 13.0578 6.4064 11.7196 8.0244 11.6175 6.8661 14.1488 9.8855 5.1719 15.843 10.7515 6.3308 15.3078 9.8855 5.7956 16.4667 10.6945 10.3855 9.3855 9.8855 5.6331 5.1331 4.964 4.155 14.8261 15.8042 16.3042 8.7977 15.6351 14.0829 3.4118 9.0195 10.7515 4.4287 6.1229 16.794 15.0998 9.0195 4.6367 9.8855 17.002 5.5877 16.2588 11.1329 10.104 8.7731 10.4379 5.9708 4.7429 5.5628 3.5761 14.2472 16.4234 16.5264 8.6268 9.355 15.1532 14.5715 13.7918 3.9004 3.1207 10.7211 5.1754 8.4825 16.8276 17.6632 3.8391 17.2548 8.4825 2 13.6643 6.4712 4.1759 17.5916 9.3486 10.4224 5.3349 6.3853 17.0564 16.006 1.3108 -0.7936 1.6709 -1.8345 1.98 -0.7129 -1.6026 -0.0891 0.0154 0.6417 0.2815 1.403 -0.4811 -0.4799 2.054 -0.2058 0.5677 -1.3814 3.2587 -2.8593 -2.458 3.2587 -3.2194 -2.0978 4.7587 -4.5066 -3.7451 6.2587 -6.1538 -5.0323 1.6709 0.7199 0.7199 2.2587 -1.4981 -0.6321 -2.2413 -0.84 0.2816 0.4895 -0.3765 -0.0891 -1.1197 0.9507 -0.1709 3.7587 3.7587 -3.8885 -3.5284 -2.4068 -2.767 4.7587 -4.8667 5.2587 -3.385 -5.1757 -4.0541 1.2325 0.1674 0.8169 2.5402 -0.9781 -0.1503 -2.4017 -1.0622 0.0594 0.5219 -0.9554 -0.6851 -0.3609 -1.5099 1.3324 1.4981 0.2108 0.3766 -0.6555 0.783 3.4487 1.4678 0.0205 -3.697 -1.992 5.0687 -0.065 1.9251 0.4108 -5.2816 -3.5766 6.5687 6.5687 -6.5687 -6.3454 -5.2239 -5.4471 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 5 5 6 6 6 5 5 6 8 8 8 8 8 8 22 22 23 23 24 24 25 25 26 26 27 27 31 32 33 34 35 36 37 38 39 40 41 43 46 48 50 52 53 55 46 47 48 49 50 51 47 54 49 56 51 57 5 8 42 22 7 11 23 45 44 12 13 24 52 53 55 54 56 57 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H37N9O19P2/c28-13-1-4-34(25(42)31-13)22-19(41)16(38)11(52-22)8-49-56(45,46)55-21-18(40)12(53-24(21)36-6-3-15(30)33-27(36)44)9-50-57(47,48)54-20-17(39)10(7-37)51-23(20)35-5-2-14(29)32-26(35)43/h1-6,10-12,16-24,37-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,31,42)(H2,29,32,43)(H2,30,33,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QTSMKOIXYHDXDV-GDDMVZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.16809398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37N9O19P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(C(OC3N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=CC(=NC6=O)N)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 416 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.16809398 57 12 12 0 0 0 0 0 1 -1